Summary: Melting properties of a simple tight-binding model of transition metals.
I. The region of half-filled d-band
C. Cazorla,1,2,3,a
D. Alfè,1,2,3,4
and M. J. Gillan1,2,3
1
Materials Simulation Laboratory, UCL, Gower Street, London WC1E 6BT, United Kingdom
2
London Centre for Nanotechnology, UCL, Gordon Street, London WC1H OAH, United Kingdom
3
Department of Physics and Astronomy, UCL, Gower Street, London WC1E 6BT, United Kingdom
4
Department of Earth Sciences, UCL, Gower Street, London WC1E 6BT, United Kingdom
Received 5 December 2008; accepted 30 March 2009; published online 4 May 2009
We present calculations of the free energy, and hence the melting properties, of a simple
tight-binding model for transition metals in the region of d-band filling near the middle of a d-series,
the parameters of the model being designed to mimic molybdenum. The melting properties are
calculated for pressures ranging from ambient to several megabars. The model is intended to be the
simplest possible tight-binding representation of the two basic parts of the energy: first, the pairwise
repulsion due to Fermi exclusion; and second, the d-band bonding energy described in terms of an